Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-1.253 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density2.29 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.722 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.001 | 291.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.003 | 210.5 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.003 | 291.6 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 0.004 | 218.7 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.009 | 210.5 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.012 | 210.5 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.013 | 336.7 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.014 | 336.7 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 0.016 | 210.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.016 | 291.6 |
Cu (mp-30) | <1 1 1> | <1 1 1> | 0.020 | 291.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.023 | 84.2 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.024 | 168.4 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.029 | 210.5 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 0.029 | 178.6 |
BN (mp-984) | <1 0 1> | <1 1 1> | 0.031 | 218.7 |
C (mp-66) | <1 1 1> | <1 1 1> | 0.038 | 291.6 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.042 | 178.6 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 0.044 | 291.6 |
C (mp-48) | <0 0 1> | <1 1 0> | 0.045 | 238.1 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.045 | 168.4 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.048 | 168.4 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 0.048 | 210.5 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 1> | 0.048 | 145.8 |
SiC (mp-11714) | <0 0 1> | <1 1 0> | 0.051 | 297.6 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 0.053 | 297.6 |
TiO2 (mp-2657) | <1 0 0> | <1 1 1> | 0.053 | 218.7 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 0.056 | 178.6 |
TiO2 (mp-390) | <1 0 1> | <1 1 0> | 0.057 | 119.1 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 0.058 | 178.6 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 0.060 | 178.6 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 0> | 0.072 | 238.1 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 1> | 0.076 | 291.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 0.077 | 218.7 |
YAlO3 (mp-3792) | <1 0 1> | <1 1 1> | 0.077 | 145.8 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | 0.077 | 294.6 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.081 | 119.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.082 | 168.4 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 0.083 | 126.3 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 0.084 | 210.5 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 0.097 | 238.1 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 0.099 | 210.5 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 0.101 | 336.7 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 0.101 | 178.6 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.104 | 178.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.109 | 168.4 |
WS2 (mp-224) | <0 0 1> | <1 1 0> | 0.110 | 178.6 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 0.110 | 178.6 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 0.111 | 297.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.114 | 336.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
61 | 10 | 10 | 0 | 0 | 0 |
10 | 61 | 10 | 0 | 0 | 0 |
10 | 10 | 61 | 0 | 0 | 0 |
0 | 0 | 0 | 7 | 0 | 0 |
0 | 0 | 0 | 0 | 7 | 0 |
0 | 0 | 0 | 0 | 0 | 7 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
17.2 | -2.5 | -2.5 | 0 | 0 | 0 |
-2.5 | 17.2 | -2.5 | 0 | 0 | 0 |
-2.5 | -2.5 | 17.2 | 0 | 0 | 0 |
0 | 0 | 0 | 137.9 | 0 | 0 |
0 | 0 | 0 | 0 | 137.9 | 0 |
0 | 0 | 0 | 0 | 0 | 137.9 |
Shear Modulus GV14 GPa |
Bulk Modulus KV27 GPa |
Shear Modulus GR10 GPa |
Bulk Modulus KR27 GPa |
Shear Modulus GVRH12 GPa |
Bulk Modulus KVRH27 GPa |
Elastic Anisotropy2.14 |
Poisson's Ratio0.30 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.18 | 0.00 | 0.00 |
0.00 | 3.18 | 0.00 |
0.00 | 0.00 | 3.18 |
Dielectric Tensor εij (total) |
||
---|---|---|
9.24 | 0.00 | 0.00 |
0.00 | 9.24 | 0.00 |
0.00 | 0.00 | 9.24 |
Polycrystalline dielectric constant
εpoly∞
3.18
|
Polycrystalline dielectric constant
εpoly
9.24
|
Refractive Index n1.78 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
GdPbAu (mp-20415) | 0.0000 | 0.000 | 3 |
ZnFeSb (mp-20768) | 0.0000 | 0.477 | 3 |
ZrNiSn (mp-30806) | 0.0000 | 0.759 | 3 |
ThNiSn (mp-22786) | 0.0000 | 0.000 | 3 |
ErNiSb (mp-21272) | 0.0000 | 0.000 | 3 |
Na2S (mp-648) | 0.0000 | 0.000 | 2 |
NpH2 (mp-24285) | 0.0000 | 0.058 | 2 |
BaF2 (mp-1029) | 0.0000 | 0.000 | 2 |
AsRh2 (mp-2302) | 0.0000 | 0.000 | 2 |
PuH2 (mp-24720) | 0.0000 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv O |
Final Energy/Atom-3.4084 eV |
Corrected Energy-10.9276 eV
-10.9276 eV = -10.2253 eV (uncorrected energy) - 0.7023 eV (MP Anion Correction)
|
Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)